(5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C34H29N5O3S — CID 18821257

About (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18821257) has the molecular formula C34H29N5O3S and a molecular weight of 587.71 g/mol. Its IUPAC name is (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18821257
• Molecular Formula: C34H29N5O3S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.20
• IUPAC Name: (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: C=CCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OCCC)cc4)c(=O)n3n2)cc1
• InChI: InChI=1S/C34H29N5O3S/c1-3-20-41-28-15-10-24(11-16-28)12-19-31-35-34-39(36-31)33(40)30(43-34)22-26-23-38(27-8-6-5-7-9-27)37-32(26)25-13-17-29(18-14-25)42-21-4-2/h3,5-19,22-23H,1,4,20-21H2,2H3/b19-12+,30-22-
• InChIKey: RJECIEXXCSWREW-UEBNELBBSA-N
• XLogP: 6.08
• TPSA: 83.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18821257) is (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(OCCC)cc4)c(=O)n3n2)cc1.

What is the InChIKey of (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is RJECIEXXCSWREW-UEBNELBBSA-N. The full InChI is InChI=1S/C34H29N5O3S/c1-3-20-41-28-15-10-24(11-16-28)12-19-31-35-34-39(36-31)33(40)30(43-34)22-26-23-38(27-8-6-5-7-9-27)37-32(26)25-13-17-29(18-14-25)42-21-4-2/h3,5-19,22-23H,1,4,20-21H2,2H3/b19-12+,30-22-.

What are the key properties of (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 587.71 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18821257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).